N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
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Identification
- Generic Name
- N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide
- DrugBank Accession Number
- DB08582
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 480.395
Monoisotopic: 479.14196911 - Chemical Formula
- C22H30BrN3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available Hepatitis C virus genotype 1b (isolate BK) - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoyl derivatives
- Direct Parent
- 1-benzoylpiperidines
- Alternative Parents
- N-benzoylpiperidines / Acylaminobenzoic acid and derivatives / 3-halobenzoic acids and derivatives / Anilides / Benzamides / N-arylamides / Bromobenzenes / Morpholines / Aryl bromides / Fatty amides show 11 more
- Substituents
- 1-benzoylpiperidine / 3-halobenzoic acid or derivatives / Acylaminobenzoic acid or derivatives / Anilide / Aromatic heteromonocyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzamide / Benzoic acid or derivatives show 30 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- DELARNBPJXTDBD-IYBDPMFKSA-N
- InChI
- InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+
- IUPAC Name
- N-{4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]phenyl}-4-(morpholin-4-yl)-4-oxobutanamide
- SMILES
- [H][C@]1(C)CN(C[C@@]([H])(C)C1)C(=O)C1=C(NC(=O)CCC(=O)N2CCOCC2)C=CC(Br)=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24764443
- PubChem Substance
- 99445053
- ChemSpider
- 23315452
- ChEMBL
- CHEMBL402315
- ZINC
- ZINC000024978180
- PDBe Ligand
- SX6
- PDB Entries
- 3cj5
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.108 mg/mL ALOGPS logP 2.59 ALOGPS logP 2.75 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 13 Chemaxon pKa (Strongest Basic) -0.93 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 78.95 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 120.08 m3·mol-1 Chemaxon Polarizability 48.04 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9316 Blood Brain Barrier + 0.7056 Caco-2 permeable - 0.5112 P-glycoprotein substrate Substrate 0.6505 P-glycoprotein inhibitor I Inhibitor 0.8466 P-glycoprotein inhibitor II Non-inhibitor 0.5145 Renal organic cation transporter Non-inhibitor 0.8012 CYP450 2C9 substrate Non-substrate 0.8707 CYP450 2D6 substrate Non-substrate 0.7871 CYP450 3A4 substrate Substrate 0.6457 CYP450 1A2 substrate Non-inhibitor 0.9341 CYP450 2C9 inhibitor Non-inhibitor 0.786 CYP450 2D6 inhibitor Non-inhibitor 0.9075 CYP450 2C19 inhibitor Non-inhibitor 0.7457 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.602 Ames test Non AMES toxic 0.7035 Carcinogenicity Non-carcinogens 0.8656 Biodegradation Not ready biodegradable 0.9874 Rat acute toxicity 2.2141 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9003 hERG inhibition (predictor II) Inhibitor 0.6384
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001l-0018900000-146cf127b16277a30610 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0003900000-3e5862efc324772586b5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-2329700000-aa357285bb5460cec7f3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05r0-3906400000-8488b4ce11a52beef390 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-5922300000-24085080524f04c4034c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9444400000-ddeb57e9b4c70d3f23ae Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.4287 predictedDeepCCS 1.0 (2019) [M+H]+ 199.82426 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.73677 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Hepatitis C virus genotype 1b (isolate BK)
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Core protein packages viral RNA to form a viral nucleocapsid, and promotes virion budding. Modulates viral translation initiation by interacting with HCV IRES and 40S ribosomal subunit. Also regula...
- Gene Name
- Not Available
- Uniprot ID
- P26663
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327190.435 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52